#------------------------------------------------------------------------------
#$Date: 2025-08-13 01:13:08 +0300 (Wed, 13 Aug 2025) $
#$Revision: 301717 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/53/1575397.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1575397
_journal_paper_doi               10.1039/D5SC02235E
_chemical_formula_moiety         'C32 H22 Cd N6 O5, C18 H12'
_chemical_formula_sum            'C50 H34 Cd N6 O5'
_chemical_formula_weight         911.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-12-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-12-28 deposited with the CCDC.	2025-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.8509(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.14702(14)
_cell_length_b                   26.9656(2)
_cell_length_c                   9.27142(9)
_cell_measurement_reflns_used    13909
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      73.0460
_cell_measurement_theta_min      5.1730
_cell_volume                     3902.06(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00   1.00   0.50    0.50    --    0.00  82.00  30.00   76
  2  ω     24.00  89.00   0.50    0.50    --    0.00  82.00  30.00  130
  3  ω    -89.00 -41.00   0.50    0.50    --    0.00 -38.00-180.00   96
  4  ω    147.00 175.00   0.50    0.50    --   98.20  45.00  60.00   56
  5  ω    110.00 188.00   0.50    0.50    --   98.20  45.00  30.00  156
  6  ω     10.00 130.00   0.50    0.50    --   98.20 -61.00   0.00  240
  7  ω     96.00 175.00   0.50    0.50    --   98.20  45.00  90.00  158
  8  ω     42.00 114.00   0.50    0.50    --   98.20 -61.00-120.00  144
  9  ω     10.00 127.00   0.50    0.50    --   98.20 -45.00-150.00  234
 10  ω     24.00  66.00   0.50    0.50    --   98.20 -45.00  30.00   84
 11  ω     69.00  94.00   0.50    0.50    --   98.20 -45.00  30.00   50
 12  ω      9.00  37.00   0.50    0.50    --   98.20 -77.00 150.00   56
 13  ω     92.00 118.00   0.50    0.50    --   98.20 -77.00 150.00   52
 14  ω     72.00 115.00   0.50    0.50    --   98.20  45.00  60.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0434905000
_diffrn_orient_matrix_UB_12      0.0314252000
_diffrn_orient_matrix_UB_13      0.1372077000
_diffrn_orient_matrix_UB_21      -0.0822837000
_diffrn_orient_matrix_UB_22      0.0310306000
_diffrn_orient_matrix_UB_23      -0.0207630000
_diffrn_orient_matrix_UB_31      -0.0328433000
_diffrn_orient_matrix_UB_32      -0.0362431000
_diffrn_orient_matrix_UB_33      0.1014621000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21847
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.494
_diffrn_reflns_theta_min         4.333
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.979
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.00035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         7676
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0361P)²+2.2228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7246
_reflns_number_total             7676
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc02235e2.cif
_cod_data_source_block           20171007-18
_cod_database_code               1575397
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.421
_shelx_estimated_absorpt_t_min   0.369
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O5-H5A = O5-H5B
 0.85 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C24(H24), C25(H25),
  C27(H27), C28(H28), C30(H30), C31(H31), C34(H34), C35(H35), C36(H36),
 C37(H37), C40(H40), C41(H41), C42(H42), C43(H43), C46(H46), C47(H47), C48(H48),
  C49(H49)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.376
_oxdiff_exptl_absorpt_empirical_full_min 0.863
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.04539(2) 0.74820(2) 0.21416(2) 0.01105(5) Uani 1 1 d . . . . .
O1 O 0.18132(7) 0.77237(5) 0.25813(13) 0.0173(2) Uani 1 1 d . . . . .
O2 O 0.19183(7) 0.82193(5) 0.45603(15) 0.0220(3) Uani 1 1 d . . . . .
O3 O 0.90001(7) 0.81902(5) 0.44031(14) 0.0212(3) Uani 1 1 d . . . . .
O4 O 0.90959(7) 0.78181(5) 0.66027(13) 0.0173(2) Uani 1 1 d . . . . .
O5 O 0.04805(7) 0.72208(5) -0.03439(12) 0.0139(2) Uani 1 1 d D . . . .
H5A H 0.0923(12) 0.7040(9) -0.030(3) 0.048(8) Uiso 1 1 d D . . . .
N1 N 0.09536(8) 0.67354(5) 0.32359(15) 0.0147(3) Uani 1 1 d . . . . .
N2 N 0.12057(9) 0.49715(5) 0.49579(15) 0.0154(3) Uani 1 1 d . . . . .
N3 N 0.22834(9) 0.53744(5) 0.68200(15) 0.0154(3) Uani 1 1 d . . . . .
N4 N 0.20720(9) 0.45040(5) 0.69573(15) 0.0153(3) Uani 1 1 d . . . . .
N5 N 0.44576(9) 0.48687(6) 1.15379(16) 0.0217(3) Uani 1 1 d . . . . .
N6 N 0.01616(8) 0.32276(5) 0.38075(15) 0.0144(3) Uani 1 1 d . . . . .
C1 C 0.15497(10) 0.67238(6) 0.45460(19) 0.0157(3) Uani 1 1 d . . . . .
H1 H 0.181280 0.702637 0.494512 0.019 Uiso 1 1 calc R U . . .
C2 C 0.17977(10) 0.62914(6) 0.53396(18) 0.0155(3) Uani 1 1 d . . . . .
H2 H 0.222238 0.629756 0.626303 0.019 Uiso 1 1 calc R U . . .
C3 C 0.14159(10) 0.58484(6) 0.47645(18) 0.0135(3) Uani 1 1 d . . . . .
C4 C 0.08053(10) 0.58567(6) 0.33941(19) 0.0170(3) Uani 1 1 d . . . . .
H4 H 0.054040 0.555838 0.296222 0.020 Uiso 1 1 calc R U . . .
C5 C 0.05920(10) 0.63033(6) 0.26764(19) 0.0172(3) Uani 1 1 d . . . . .
H5 H 0.017210 0.630682 0.174725 0.021 Uiso 1 1 calc R U . . .
C6 C 0.16493(10) 0.53711(6) 0.55658(18) 0.0136(3) Uani 1 1 d . . . . .
C7 C 0.24692(10) 0.49289(6) 0.74708(18) 0.0141(3) Uani 1 1 d . . . . .
C8 C 0.14520(10) 0.45479(6) 0.56956(18) 0.0147(3) Uani 1 1 d . . . . .
C9 C 0.31671(10) 0.49061(6) 0.88652(18) 0.0153(3) Uani 1 1 d . . . . .
C10 C 0.36100(11) 0.53311(7) 0.9460(2) 0.0191(4) Uani 1 1 d . . . . .
H10 H 0.348411 0.564127 0.896659 0.023 Uiso 1 1 calc R U . . .
C11 C 0.42395(11) 0.52933(7) 1.0789(2) 0.0212(4) Uani 1 1 d . . . . .
H11 H 0.453454 0.558686 1.119370 0.025 Uiso 1 1 calc R U . . .
C12 C 0.40292(12) 0.44622(7) 1.0942(2) 0.0226(4) Uani 1 1 d . . . . .
H12 H 0.417257 0.415672 1.145574 0.027 Uiso 1 1 calc R U . . .
C13 C 0.33877(11) 0.44597(7) 0.96177(19) 0.0193(3) Uani 1 1 d . . . . .
H13 H 0.310600 0.416019 0.923473 0.023 Uiso 1 1 calc R U . . .
C14 C 0.09979(10) 0.40898(6) 0.50513(18) 0.0141(3) Uani 1 1 d . . . . .
C15 C 0.03990(11) 0.41007(6) 0.36696(19) 0.0180(3) Uani 1 1 d . . . . .
H15 H 0.027020 0.440226 0.312900 0.022 Uiso 1 1 calc R U . . .
C16 C -0.00045(11) 0.36640(6) 0.31004(19) 0.0180(3) Uani 1 1 d . . . . .
H16 H -0.041844 0.367388 0.216496 0.022 Uiso 1 1 calc R U . . .
C17 C 0.07413(11) 0.32206(7) 0.51440(19) 0.0165(3) Uani 1 1 d . . . . .
H17 H 0.086309 0.291388 0.565856 0.020 Uiso 1 1 calc R U . . .
C18 C 0.11655(11) 0.36411(6) 0.57960(19) 0.0176(3) Uani 1 1 d . . . . .
H18 H 0.156705 0.362273 0.674339 0.021 Uiso 1 1 calc R U . . .
C19 C 0.22290(10) 0.79893(6) 0.36464(18) 0.0142(3) Uani 1 1 d . . . . .
C20 C 0.31847(10) 0.80182(6) 0.38152(18) 0.0147(3) Uani 1 1 d . . . . .
C21 C 0.35589(10) 0.77717(7) 0.28210(19) 0.0179(3) Uani 1 1 d . . . . .
H21 H 0.320848 0.759816 0.199589 0.021 Uiso 1 1 calc R U . . .
C22 C 0.44426(10) 0.77788(7) 0.30312(19) 0.0187(3) Uani 1 1 d . . . . .
H22 H 0.468980 0.761210 0.234054 0.022 Uiso 1 1 calc R U . . .
C23 C 0.49719(10) 0.80272(6) 0.42415(19) 0.0160(3) Uani 1 1 d . . . . .
C24 C 0.45883(10) 0.82797(7) 0.5216(2) 0.0208(4) Uani 1 1 d . . . . .
H24 H 0.493660 0.845579 0.603740 0.025 Uiso 1 1 calc R U . . .
C25 C 0.37050(10) 0.82771(7) 0.5000(2) 0.0193(3) Uani 1 1 d . . . . .
H25 H 0.345485 0.845389 0.566820 0.023 Uiso 1 1 calc R U . . .
C26 C 0.59222(10) 0.80196(6) 0.45219(19) 0.0158(3) Uani 1 1 d . . . . .
C27 C 0.63199(10) 0.80692(7) 0.33621(19) 0.0183(3) Uani 1 1 d . . . . .
H27 H 0.598082 0.810460 0.236605 0.022 Uiso 1 1 calc R U . . .
C28 C 0.72077(10) 0.80673(7) 0.36480(19) 0.0176(3) Uani 1 1 d . . . . .
H28 H 0.746969 0.810671 0.284715 0.021 Uiso 1 1 calc R U . . .
C29 C 0.77170(10) 0.80083(6) 0.50949(19) 0.0152(3) Uani 1 1 d . . . . .
C30 C 0.73236(10) 0.79439(7) 0.62527(19) 0.0178(3) Uani 1 1 d . . . . .
H30 H 0.766348 0.788989 0.723982 0.021 Uiso 1 1 calc R U . . .
C31 C 0.64365(10) 0.79581(7) 0.59733(19) 0.0189(3) Uani 1 1 d . . . . .
H31 H 0.617611 0.792572 0.677843 0.023 Uiso 1 1 calc R U . . .
C32 C 0.86808(10) 0.80072(6) 0.53859(18) 0.0143(3) Uani 1 1 d . . . . .
C33 C 0.34197(11) 0.48081(7) 0.45022(19) 0.0183(3) Uani 1 1 d . . . . .
C34 C 0.39804(12) 0.45605(8) 0.5696(2) 0.0242(4) Uani 1 1 d . . . . .
H34 H 0.442122 0.474236 0.636154 0.029 Uiso 1 1 calc R U . . .
C35 C 0.39031(13) 0.40598(8) 0.5920(2) 0.0298(4) Uani 1 1 d . . . . .
H35 H 0.429293 0.389943 0.672823 0.036 Uiso 1 1 calc R U . . .
C36 C 0.32569(13) 0.37877(8) 0.4969(2) 0.0290(4) Uani 1 1 d . . . . .
H36 H 0.319604 0.344365 0.513665 0.035 Uiso 1 1 calc R U . . .
C37 C 0.27065(12) 0.40205(7) 0.3784(2) 0.0241(4) Uani 1 1 d . . . . .
H37 H 0.226576 0.383297 0.313769 0.029 Uiso 1 1 calc R U . . .
C38 C 0.27791(11) 0.45278(7) 0.35045(19) 0.0190(3) Uani 1 1 d . . . . .
C39 C 0.22151(11) 0.47696(8) 0.21994(19) 0.0212(4) Uani 1 1 d . . . . .
C40 C 0.15970(12) 0.44936(9) 0.1149(2) 0.0302(5) Uani 1 1 d . . . . .
H40 H 0.153751 0.414830 0.129980 0.036 Uiso 1 1 calc R U . . .
C41 C 0.10817(13) 0.47193(10) -0.0088(2) 0.0377(5) Uani 1 1 d . . . . .
H41 H 0.066174 0.453115 -0.077624 0.045 Uiso 1 1 calc R U . . .
C42 C 0.11739(13) 0.52224(10) -0.0333(2) 0.0379(5) Uani 1 1 d . . . . .
H42 H 0.082144 0.537583 -0.119674 0.045 Uiso 1 1 calc R U . . .
C43 C 0.17709(13) 0.54991(9) 0.0664(2) 0.0309(5) Uani 1 1 d . . . . .
H43 H 0.183018 0.584210 0.047925 0.037 Uiso 1 1 calc R U . . .
C44 C 0.22983(11) 0.52803(8) 0.1962(2) 0.0219(4) Uani 1 1 d . . . . .
C45 C 0.29221(11) 0.55763(7) 0.30491(19) 0.0202(4) Uani 1 1 d . . . . .
C46 C 0.29728(12) 0.60946(7) 0.2906(2) 0.0261(4) Uani 1 1 d . . . . .
H46 H 0.259964 0.625582 0.207977 0.031 Uiso 1 1 calc R U . . .
C47 C 0.35521(13) 0.63724(8) 0.3940(2) 0.0324(5) Uani 1 1 d . . . . .
H47 H 0.357836 0.672143 0.382000 0.039 Uiso 1 1 calc R U . . .
C48 C 0.40980(14) 0.61418(8) 0.5158(2) 0.0330(5) Uani 1 1 d . . . . .
H48 H 0.449695 0.633409 0.587069 0.040 Uiso 1 1 calc R U . . .
H5B H 0.0032(11) 0.7040(8) -0.046(3) 0.040 Uiso 1 1 d D U . . .
C49 C 0.40642(12) 0.56360(8) 0.5337(2) 0.0263(4) Uani 1 1 d . . . . .
H49 H 0.444056 0.548242 0.617530 0.032 Uiso 1 1 calc R U . . .
C50 C 0.34769(11) 0.53430(7) 0.4291(2) 0.0189(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O4 175.48(4) . 4_475 ?
O1 Cd1 O5 90.13(4) . . ?
O1 Cd1 O5 87.37(4) . 4_576 ?
O1 Cd1 N1 87.57(5) . . ?
O1 Cd1 N6 97.04(5) . 2 ?
O4 Cd1 O5 96.10(4) 4_475 4_576 ?
O4 Cd1 O5 86.48(4) 4_475 . ?
O4 Cd1 N1 89.70(5) 4_475 . ?
O4 Cd1 N6 85.96(5) 4_475 2 ?
O5 Cd1 O5 177.11(4) . 4_576 ?
N1 Cd1 O5 94.32(5) . . ?
N1 Cd1 O5 87.03(4) . 4_576 ?
N1 Cd1 N6 173.63(5) . 2 ?
N6 Cd1 O5 90.08(4) 2 . ?
N6 Cd1 O5 88.78(4) 2 4_576 ?
C19 O1 Cd1 127.61(11) . . ?
C32 O4 Cd1 127.04(10) . 4_676 ?
Cd1 O5 Cd1 143.98(6) . 4_575 ?
Cd1 O5 H5A 109.7(18) . . ?
Cd1 O5 H5A 92.5(18) 4_575 . ?
Cd1 O5 H5B 93.5(17) . . ?
Cd1 O5 H5B 105.2(17) 4_575 . ?
H5A O5 H5B 110(3) . . ?
C1 N1 Cd1 120.48(11) . . ?
C1 N1 C5 117.90(14) . . ?
C5 N1 Cd1 121.20(11) . . ?
C6 N2 C8 114.57(14) . . ?
C6 N3 C7 114.66(14) . . ?
C8 N4 C7 114.75(14) . . ?
C12 N5 C11 116.57(15) . . ?
C16 N6 Cd1 124.35(11) . 2_545 ?
C16 N6 C17 117.81(14) . . ?
C17 N6 Cd1 117.82(11) . 2_545 ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 122.94(16) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.84(15) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 118.52(15) . . ?
C2 C3 C6 121.55(14) . . ?
C4 C3 C6 119.93(15) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.03(15) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.75(15) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
N2 C6 N3 125.47(15) . . ?
N2 C6 C3 116.62(14) . . ?
N3 C6 C3 117.92(14) . . ?
N3 C7 C9 117.46(14) . . ?
N4 C7 N3 125.02(15) . . ?
N4 C7 C9 117.53(14) . . ?
N2 C8 C14 116.99(14) . . ?
N4 C8 N2 125.53(15) . . ?
N4 C8 C14 117.48(15) . . ?
C10 C9 C7 120.75(15) . . ?
C10 C9 C13 118.39(15) . . ?
C13 C9 C7 120.86(15) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.59(17) . . ?
C11 C10 H10 120.7 . . ?
N5 C11 C10 124.03(17) . . ?
N5 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
N5 C12 H12 118.0 . . ?
N5 C12 C13 123.96(17) . . ?
C13 C12 H12 118.0 . . ?
C9 C13 H13 120.8 . . ?
C12 C13 C9 118.44(16) . . ?
C12 C13 H13 120.8 . . ?
C15 C14 C8 120.53(15) . . ?
C18 C14 C8 120.94(14) . . ?
C18 C14 C15 118.52(15) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.74(15) . . ?
C16 C15 H15 120.6 . . ?
N6 C16 C15 123.04(15) . . ?
N6 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
N6 C17 H17 118.6 . . ?
N6 C17 C18 122.72(15) . . ?
C18 C17 H17 118.6 . . ?
C14 C18 H18 120.4 . . ?
C17 C18 C14 119.17(15) . . ?
C17 C18 H18 120.4 . . ?
O1 C19 C20 115.67(14) . . ?
O2 C19 O1 125.71(15) . . ?
O2 C19 C20 118.61(14) . . ?
C21 C20 C19 120.72(15) . . ?
C25 C20 C19 120.14(15) . . ?
C25 C20 C21 119.09(15) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.29(15) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 120.97(16) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 118.20(15) . . ?
C22 C23 C26 121.68(15) . . ?
C24 C23 C26 120.11(15) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 120.92(16) . . ?
C25 C24 H24 119.5 . . ?
C20 C25 C24 120.50(16) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C23 121.48(15) . . ?
C27 C26 C31 118.47(15) . . ?
C31 C26 C23 120.06(15) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.64(16) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.68(16) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C32 120.00(15) . . ?
C30 C29 C28 118.97(15) . . ?
C30 C29 C32 121.03(15) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.37(15) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.82(16) . . ?
C30 C31 H31 119.6 . . ?
O3 C32 O4 125.72(14) . . ?
O3 C32 C29 117.72(14) . . ?
O4 C32 C29 116.56(14) . . ?
C34 C33 C38 118.41(17) . . ?
C34 C33 C50 121.59(16) . . ?
C38 C33 C50 120.00(16) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.30(18) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.27(18) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.50(19) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.68(18) . . ?
C38 C37 H37 119.2 . . ?
C33 C38 C39 119.75(17) . . ?
C37 C38 C33 118.78(16) . . ?
C37 C38 C39 121.46(16) . . ?
C40 C39 C38 120.88(19) . . ?
C44 C39 C38 120.00(16) . . ?
C44 C39 C40 119.10(18) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.7(2) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.1(2) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.44(19) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.8(2) . . ?
C44 C43 H43 119.6 . . ?
C39 C44 C43 118.77(19) . . ?
C39 C44 C45 120.14(16) . . ?
C43 C44 C45 121.09(19) . . ?
C46 C45 C44 121.48(17) . . ?
C46 C45 C50 118.59(17) . . ?
C50 C45 C44 119.92(17) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 C45 121.34(18) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 119.93(19) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.4(2) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.79(19) . . ?
C50 C49 H49 119.6 . . ?
C45 C50 C33 119.98(16) . . ?
C49 C50 C33 120.99(16) . . ?
C49 C50 C45 119.00(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.2248(11) . ?
Cd1 O4 2.2697(11) 4_475 ?
Cd1 O5 2.4205(11) . ?
Cd1 O5 2.4551(11) 4_576 ?
Cd1 N1 2.3053(14) . ?
Cd1 N6 2.3143(14) 2 ?
O1 C19 1.264(2) . ?
O2 C19 1.254(2) . ?
O3 C32 1.257(2) . ?
O4 C32 1.263(2) . ?
O5 H5A 0.857(10) . ?
O5 H5B 0.857(10) . ?
N1 C1 1.343(2) . ?
N1 C5 1.346(2) . ?
N2 C6 1.336(2) . ?
N2 C8 1.338(2) . ?
N3 C6 1.338(2) . ?
N3 C7 1.343(2) . ?
N4 C7 1.339(2) . ?
N4 C8 1.336(2) . ?
N5 C11 1.339(2) . ?
N5 C12 1.338(2) . ?
N6 C16 1.340(2) . ?
N6 C17 1.348(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(2) . ?
C3 C4 1.394(2) . ?
C3 C6 1.486(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(2) . ?
C5 H5 0.9500 . ?
C7 C9 1.483(2) . ?
C8 C14 1.482(2) . ?
C9 C10 1.388(2) . ?
C9 C13 1.391(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.389(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(2) . ?
C14 C18 1.385(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.381(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.513(2) . ?
C20 C21 1.393(2) . ?
C20 C25 1.388(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(2) . ?
C23 C24 1.396(2) . ?
C23 C26 1.489(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(2) . ?
C26 C31 1.398(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(2) . ?
C29 C30 1.391(2) . ?
C29 C32 1.510(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(2) . ?
C31 H31 0.9500 . ?
C33 C34 1.406(2) . ?
C33 C38 1.416(2) . ?
C33 C50 1.462(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.403(3) . ?
C38 C39 1.468(2) . ?
C39 C40 1.414(3) . ?
C39 C44 1.406(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.372(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.413(3) . ?
C44 C45 1.465(3) . ?
C45 C46 1.408(3) . ?
C45 C50 1.413(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.376(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.377(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.412(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C19 O2 -9.6(2) . . . . ?
Cd1 O1 C19 C20 169.50(10) . . . . ?
Cd1 O4 C32 O3 -21.1(2) 4_676 . . . ?
Cd1 O4 C32 C29 158.46(11) 4_676 . . . ?
Cd1 N1 C1 C2 172.01(12) . . . . ?
Cd1 N1 C5 C4 -172.20(13) . . . . ?
Cd1 N6 C16 C15 -177.35(13) 2_545 . . . ?
Cd1 N6 C17 C18 178.17(13) 2_545 . . . ?
O1 C19 C20 C21 1.3(2) . . . . ?
O1 C19 C20 C25 -176.35(15) . . . . ?
O2 C19 C20 C21 -179.55(16) . . . . ?
O2 C19 C20 C25 2.8(2) . . . . ?
N1 C1 C2 C3 -0.1(3) . . . . ?
N2 C8 C14 C15 5.7(2) . . . . ?
N2 C8 C14 C18 -175.11(15) . . . . ?
N3 C7 C9 C10 -0.3(2) . . . . ?
N3 C7 C9 C13 178.94(15) . . . . ?
N4 C7 C9 C10 179.72(16) . . . . ?
N4 C7 C9 C13 -1.0(2) . . . . ?
N4 C8 C14 C15 -174.16(15) . . . . ?
N4 C8 C14 C18 5.0(2) . . . . ?
N5 C12 C13 C9 -0.7(3) . . . . ?
N6 C17 C18 C14 -0.5(3) . . . . ?
C1 N1 C5 C4 0.4(2) . . . . ?
C1 C2 C3 C4 1.0(2) . . . . ?
C1 C2 C3 C6 -179.62(15) . . . . ?
C2 C3 C4 C5 -1.2(2) . . . . ?
C2 C3 C6 N2 176.06(15) . . . . ?
C2 C3 C6 N3 -4.3(2) . . . . ?
C3 C4 C5 N1 0.5(3) . . . . ?
C4 C3 C6 N2 -4.5(2) . . . . ?
C4 C3 C6 N3 175.05(15) . . . . ?
C5 N1 C1 C2 -0.6(2) . . . . ?
C6 N2 C8 N4 1.4(2) . . . . ?
C6 N2 C8 C14 -178.43(14) . . . . ?
C6 N3 C7 N4 -0.1(2) . . . . ?
C6 N3 C7 C9 179.92(14) . . . . ?
C6 C3 C4 C5 179.38(15) . . . . ?
C7 N3 C6 N2 0.6(2) . . . . ?
C7 N3 C6 C3 -178.93(14) . . . . ?
C7 N4 C8 N2 -1.0(2) . . . . ?
C7 N4 C8 C14 178.84(14) . . . . ?
C7 C9 C10 C11 178.10(16) . . . . ?
C7 C9 C13 C12 -178.13(16) . . . . ?
C8 N2 C6 N3 -1.2(2) . . . . ?
C8 N2 C6 C3 178.37(14) . . . . ?
C8 N4 C7 N3 0.3(2) . . . . ?
C8 N4 C7 C9 -179.75(14) . . . . ?
C8 C14 C15 C16 179.35(16) . . . . ?
C8 C14 C18 C17 -178.70(16) . . . . ?
C9 C10 C11 N5 0.7(3) . . . . ?
C10 C9 C13 C12 1.2(3) . . . . ?
C11 N5 C12 C13 0.1(3) . . . . ?
C12 N5 C11 C10 -0.2(3) . . . . ?
C13 C9 C10 C11 -1.2(3) . . . . ?
C14 C15 C16 N6 -0.9(3) . . . . ?
C15 C14 C18 C17 0.5(2) . . . . ?
C16 N6 C17 C18 -0.3(3) . . . . ?
C17 N6 C16 C15 1.0(3) . . . . ?
C18 C14 C15 C16 0.1(2) . . . . ?
C19 C20 C21 C22 -176.58(16) . . . . ?
C19 C20 C25 C24 175.98(16) . . . . ?
C20 C21 C22 C23 0.6(3) . . . . ?
C21 C20 C25 C24 -1.7(3) . . . . ?
C21 C22 C23 C24 -1.7(3) . . . . ?
C21 C22 C23 C26 177.21(16) . . . . ?
C22 C23 C24 C25 1.0(3) . . . . ?
C22 C23 C26 C27 41.9(2) . . . . ?
C22 C23 C26 C31 -137.66(18) . . . . ?
C23 C24 C25 C20 0.6(3) . . . . ?
C23 C26 C27 C28 179.21(16) . . . . ?
C23 C26 C31 C30 179.18(16) . . . . ?
C24 C23 C26 C27 -139.28(18) . . . . ?
C24 C23 C26 C31 41.2(2) . . . . ?
C25 C20 C21 C22 1.1(3) . . . . ?
C26 C23 C24 C25 -177.85(17) . . . . ?
C26 C27 C28 C29 1.0(3) . . . . ?
C27 C26 C31 C30 -0.4(3) . . . . ?
C27 C28 C29 C30 0.9(3) . . . . ?
C27 C28 C29 C32 -179.99(16) . . . . ?
C28 C29 C30 C31 -2.5(3) . . . . ?
C28 C29 C32 O3 18.9(2) . . . . ?
C28 C29 C32 O4 -160.74(16) . . . . ?
C29 C30 C31 C26 2.3(3) . . . . ?
C30 C29 C32 O3 -162.07(16) . . . . ?
C30 C29 C32 O4 18.3(2) . . . . ?
C31 C26 C27 C28 -1.3(3) . . . . ?
C32 C29 C30 C31 178.39(16) . . . . ?
C33 C34 C35 C36 -0.7(3) . . . . ?
C33 C38 C39 C40 177.04(17) . . . . ?
C33 C38 C39 C44 -1.5(2) . . . . ?
C34 C33 C38 C37 2.7(2) . . . . ?
C34 C33 C38 C39 -176.56(16) . . . . ?
C34 C33 C50 C45 177.78(17) . . . . ?
C34 C33 C50 C49 -4.1(3) . . . . ?
C34 C35 C36 C37 1.4(3) . . . . ?
C35 C36 C37 C38 0.0(3) . . . . ?
C36 C37 C38 C33 -2.1(3) . . . . ?
C36 C37 C38 C39 177.17(17) . . . . ?
C37 C38 C39 C40 -2.2(3) . . . . ?
C37 C38 C39 C44 179.24(17) . . . . ?
C38 C33 C34 C35 -1.4(3) . . . . ?
C38 C33 C50 C45 -3.3(2) . . . . ?
C38 C33 C50 C49 174.86(17) . . . . ?
C38 C39 C40 C41 -178.67(18) . . . . ?
C38 C39 C44 C43 177.41(16) . . . . ?
C38 C39 C44 C45 -2.7(2) . . . . ?
C39 C40 C41 C42 1.1(3) . . . . ?
C39 C44 C45 C46 -174.77(16) . . . . ?
C39 C44 C45 C50 3.8(2) . . . . ?
C40 C39 C44 C43 -1.1(3) . . . . ?
C40 C39 C44 C45 178.79(16) . . . . ?
C40 C41 C42 C43 -0.9(3) . . . . ?
C41 C42 C43 C44 -0.5(3) . . . . ?
C42 C43 C44 C39 1.5(3) . . . . ?
C42 C43 C44 C45 -178.48(18) . . . . ?
C43 C44 C45 C46 5.2(3) . . . . ?
C43 C44 C45 C50 -176.22(17) . . . . ?
C44 C39 C40 C41 -0.1(3) . . . . ?
C44 C45 C46 C47 179.15(17) . . . . ?
C44 C45 C50 C33 -0.9(2) . . . . ?
C44 C45 C50 C49 -179.04(16) . . . . ?
C45 C46 C47 C48 -0.4(3) . . . . ?
C46 C45 C50 C33 177.78(16) . . . . ?
C46 C45 C50 C49 -0.4(2) . . . . ?
C46 C47 C48 C49 0.1(3) . . . . ?
C47 C48 C49 C50 0.0(3) . . . . ?
C48 C49 C50 C33 -178.03(18) . . . . ?
C48 C49 C50 C45 0.1(3) . . . . ?
C50 C33 C34 C35 177.58(18) . . . . ?
C50 C33 C38 C37 -176.26(16) . . . . ?
C50 C33 C38 C39 4.4(2) . . . . ?
C50 C45 C46 C47 0.5(3) . . . . ?
